2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid

C13H16BrNO2 — CID 117480206

IUPAC2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN2CCCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO2/c14-12-7-10(8-13(16)17)3-4-11(12)9-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8-9H2,(H,16,17)
InChIKeyABZSUKKCSMQFBT-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.67
Rot. Bonds4

About 2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid

2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid (PubChem CID 117480206) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
PubChem CID117480206
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN2CCCC2)c(Br)c1
InChIInChI=1S/C13H16BrNO2/c14-12-7-10(8-13(16)17)3-4-11(12)9-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8-9H2,(H,16,17)
InChIKeyABZSUKKCSMQFBT-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-piperidin-1-ylphenyl)acetic acid
CID 117480207
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4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
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4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
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1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
3-bromo-4-(1,4-diazepan-1-ylmethyl)benzoic acid
CID 102767086
3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-[3-bromo-4-(3-bromopropyl)phenyl]acetic acid
CID 134625365
1-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]propan-2-one
CID 117382848

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid (CID 117480206) is 2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid is O=C(O)Cc1ccc(CN2CCCC2)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid?
The InChIKey is ABZSUKKCSMQFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-12-7-10(8-13(16)17)3-4-11(12)9-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8-9H2,(H,16,17).
What are the key properties of 2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid?
2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid has a molecular weight of 298.18 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid is sourced from PubChem (CID 117480206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).